3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol

C21H24N2O2 — CID 22980541

IUPAC3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol
SMILESOCCCN1CCC(=C2c3ccccc3OCc3cccnc32)CC1
InChIInChI=1S/C21H24N2O2/c24-14-4-11-23-12-8-16(9-13-23)20-18-6-1-2-7-19(18)25-15-17-5-3-10-22-21(17)20/h1-3,5-7,10,24H,4,8-9,11-15H2
InChIKeyHFIQIOZWNOWTOK-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.25
Rot. Bonds3

About 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol

3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol (PubChem CID 22980541) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol
PubChem CID22980541
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol
SMILESOCCCN1CCC(=C2c3ccccc3OCc3cccnc32)CC1
InChIInChI=1S/C21H24N2O2/c24-14-4-11-23-12-8-16(9-13-23)20-18-6-1-2-7-19(18)25-15-17-5-3-10-22-21(17)20/h1-3,5-7,10,24H,4,8-9,11-15H2
InChIKeyHFIQIOZWNOWTOK-UHFFFAOYSA-N
XLogP3.25
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol (CID 22980541) is 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol is OCCCN1CCC(=C2c3ccccc3OCc3cccnc32)CC1.
What is the InChIKey of 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol?
The InChIKey is HFIQIOZWNOWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-14-4-11-23-12-8-16(9-13-23)20-18-6-1-2-7-19(18)25-15-17-5-3-10-22-21(17)20/h1-3,5-7,10,24H,4,8-9,11-15H2.
What are the key properties of 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol?
3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol has a molecular weight of 336.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 22980541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).